Information card for entry 1569315

Structure parameters

• Formula: C15 H12 Bi Cl2 N3
• Calculated formula: C15 H12 Bi Cl2 N3
• SMILES: [Bi](Cl)(Cl)(c1cnccc1)(c1cnccc1)c1cnccc1
• Title of publication: Structural and dimensional control of porphyrin capsules using Group 15 tris(3-pyridyl) linkers.
• Authors of publication: García-Romero, Álvaro; Miguel, Daniel; Wright, Dominic S.; Álvarez, Celedonio M; García-Rodríguez, Raúl
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 6522 - 6530
• a: 9.4717 ± 0.0014 Å
• b: 15.5617 ± 0.0007 Å
• c: 14.976 ± 0.002 Å
• α: 90°
• β: 134.03 ± 0.03°
• γ: 90°
• Cell volume: 1587.1 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No